ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate

C30H36N2O6 — CID 92656400

IUPACethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCc4cc(OCC)c(OCC)cc4[C@H]23)C1
InChIInChI=1S/C30H36N2O6/c1-4-36-24-16-19-13-15-32-27(23(19)17-25(24)37-5-2)26(21-11-7-8-12-22(21)28(32)33)29(34)31-14-9-10-20(18-31)30(35)38-6-3/h7-8,11-12,16-17,20,26-27H,4-6,9-10,13-15,18H2,1-3H3/t20-,26+,27-/m1/s1
InChIKeyICSCZERPVGSSTN-JAMKYWPSSA-N
MW520.63 g/mol
LogP4.12
Rot. Bonds7

About ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate (PubChem CID 92656400) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate
PubChem CID92656400
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Nameethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCc4cc(OCC)c(OCC)cc4[C@H]23)C1
InChIInChI=1S/C30H36N2O6/c1-4-36-24-16-19-13-15-32-27(23(19)17-25(24)37-5-2)26(21-11-7-8-12-22(21)28(32)33)29(34)31-14-9-10-20(18-31)30(35)38-6-3/h7-8,11-12,16-17,20,26-27H,4-6,9-10,13-15,18H2,1-3H3/t20-,26+,27-/m1/s1
InChIKeyICSCZERPVGSSTN-JAMKYWPSSA-N
XLogP4.12
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 98196818
(13S,13aS)-2,3-diethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92853930
ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
CID 100891795
(13R,13aS)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 129419686
(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656391
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248441
N-(3-chlorophenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15999960
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
(13S,13aS)-2,3-diethoxy-8-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656480
13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995777
(13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853989
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521887

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate (CID 92656400) is ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCc4cc(OCC)c(OCC)cc4[C@H]23)C1.
What is the InChIKey of ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate?
The InChIKey is ICSCZERPVGSSTN-JAMKYWPSSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-4-36-24-16-19-13-15-32-27(23(19)17-25(24)37-5-2)26(21-11-7-8-12-22(21)28(32)33)29(34)31-14-9-10-20(18-31)30(35)38-6-3/h7-8,11-12,16-17,20,26-27H,4-6,9-10,13-15,18H2,1-3H3/t20-,26+,27-/m1/s1.
What are the key properties of ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92656400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).